(2E)-3-{[2-(piperidine-1-sulfonyl)ethyl](pyridin-4-ylmethyl)carbamoyl}prop-2-enoic acid

• ChemBase ID: 60105
• Molecular Formular: C17H23N3O5S
• Molecular Mass: 381.44662
• Monoisotopic Mass: 381.13584185
• SMILES: S(=O)(=O)(N1CCCCC1)CCN(C(=O)/C=C/C(=O)O)Cc1ccncc1
• Canonical SMILES: OC(=O)/C=C/C(=O)N(Cc1ccncc1)CCS(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C17H23N3O5S/c21-16(4-5-17(22)23)19(14-15-6-8-18-9-7-15)12-13-26(24,25)20-10-2-1-3-11-20/h4-9H,1-3,10-14H2,(H,22,23)/b5-4+
• InChIKey: AIUPTZISCASUBW-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-{[2-(piperidine-1-sulfonyl)ethyl](pyridin-4-ylmethyl)carbamoyl}prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-{[2-(piperidine-1-sulfonyl)ethyl](pyridin-4-ylmethyl)carbamoyl}prop-2-enoic acid
• Synonyms: (2E)-4-Oxo-4-[[2-(piperidin-1-ylsulfonyl)ethyl]-(pyridin-4-ylmethyl)amino]but-2-enoic acid

Database IDs

• MDL Number: MFCD08743694
• PubChem SID: 162025846
• PubChem CID: 17586219

CALCULATED PROPERTIES

• Acid pKa: 3.0438125
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.8951864
• LogD (pH = 7.4): -3.3792763
• Log P: -1.3188788
• Molar Refractivity: 96.8354 cm^3
• Polarizability: 37.685028 Å^3
• Polar Surface Area: 107.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false